rosettascripts a scripting language interface to the rosetta macromolecular modeling suite罗塞塔大分子rosettascripts脚本语言接口建模套件.pdfVIP

RosettaScripts: A Scripting Language Interface to the Rosetta Macromolecular Modeling Suite 1 2 1¤a 1 1 Sarel J. Fleishman *, Andrew Leaver-Fay , Jacob E. Corn , Eva-Maria Strauch , Sagar D. Khare , 1 1¤b 1 1 3 3 Nobuyasu Koga , Justin Ashworth , Paul Murphy , Florian Richter , Gordon Lemmon , Jens Meiler , David Baker1,4 1 Department of Biochemistry, University of Washington, Seattle, Washington, United States of America, 2 Department of Biochemistry, University of North Carolina, Chapel Hill, North Carolina, United States of America, 3 Center for Structural Biology, Vanderbilt University, Nashville, Tennessee, United States of America, 4 Howard Hughes Medical Institute, University of Washington, Seattle, Washington, United States of America Abstract Macromolecular modeling and design are increasingly useful in basic research, biotechnology, and teaching. However, the absence of a user-friendly modeling framework that provides access to a wide range of modeling capabilities is hampering the wider adoption of computational methods by non-experts. RosettaScripts is an XML-like language for specifying modeling tasks in the Rosetta framework. RosettaScripts provides access to protocol-level functionalities, such as rigid-body docking and sequence redesign, and allows fast testing and deployment of complex protocols without need for modifying or recompiling the underlying C++ code. We illustrate these capabilities with RosettaScripts protocols for the stabilization of proteins, the generation of computationa